| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 32 | Yes |
Popular Name: Olaparib Olaparib
Find On: PubMed — Wikipedia — Google
CAS Numbers: 763113-22-0 , 763113-22-0; 937799-91-2 , 937799-91-2
1-(Cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1 -phthalazinyl)methyl]-2-fluorobenzoyl]piperazine
1-(Cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]piperazine
4-(3-(4-(Cyclopropanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one
4-[(3-{[4-Cyclopropylcarbonyl)piperazin-4-yl]carbonyl}-4-fluorophenyl)methyl]phtalazin-1(2H)-one
4-[3-(4-Cyclopropanecarbonyl-piperazine-1-carbonyl)-4-fluoro-benzyl]-2H-phthalazin-1-one
763113-22-0; D09730; Olaparib (JAN/INN)
CYCLOPROPYLCARBONYLDIHYDROOXOPHTHALAZINYLMETHYLFLUOROBENZOYLPIPERAZIN
Olaparib (AZD2281, Ku-0059436)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.52 | 9.1 | -26.89 | 1 | 7 | 0 | 86 | 434.471 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.98 | 7.06 | -66.41 | 0 | 7 | -1 | 89 | 433.463 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Matrix Scientific |
| Indications | anticancer | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| Indications | ovarian cancer | KeyOrganics Bioactives |
| Target | PARP | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1-1-E | Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.36 | Binding ≤ 10μM |
| PARP2-2-E | Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1 | 0.39 | Binding ≤ 10μM |
| TNKS1-1-E | Tankyrase-1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP2_HUMAN | Q9UGN5 | Poly [ADP-ribose] Polymerase 2, Human | 1 | 0.39 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 5 | 0.36 | Binding ≤ 1μM |
| PARP2_HUMAN | Q9UGN5 | Poly [ADP-ribose] Polymerase 2, Human | 1 | 0.39 | Binding ≤ 10μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 5 | 0.36 | Binding ≤ 10μM |
| TNKS1_HUMAN | O95271 | Tankyrase-1, Human | 1500 | 0.25 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| degradation of AXIN | |
| Downregulation of SMAD2/3:SMAD4 transcriptional activity | |
| TCF dependent signaling in response to WNT | |
| XAV939 inhibits tankyrase, stabilizing AXIN |
No pre-computed analogs available. Try a structural similarity search.